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Chemical Constituents and Biological Activities of Natural Sources

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: closed (31 January 2026) | Viewed by 16715

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Prof. Dr. Míchel Frédérich

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Guest Editor

Department of Pharmacy, University of Liège, Liège, Belgium
Interests: pharmacognosy; natural products; plasmodium
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Anne Bialecki

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Guest Editor

Faculté des Sciences et Technologies, Université de la Réunion, 15 Avenue René Cassin, CS 92003, CEDEX 09, 97744 Saint-Denis, France
Interests: natural products; bioactivity; chemistry of plants; marine invertebrates and microorganisms; analytical chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Aim: This Special Issue aims to explore the diverse chemical constituents and biological activities of natural compounds. This Special Issue seeks to enhance our understanding of the chemical diversity and therapeutic potential of medicinal plants and other natural sources, including marine organisms and microorganisms, providing a platform for researchers to share their latest findings, methodologies, and insights into the bioactive compounds derived from natural sources.

Scope: The scope of this Special Issue includes the following topics:

Isolation, identification, and structural elucidation of novel natural compounds.
Bioactivity-based molecular networking for the discovery of natural drugs leads.
Biological activity screening and mechanism-of-action studies.
Pharmacological and toxicological evaluations of natural compounds.
Quality control and standardization of herbal medicines.
Chemical studies of plants in relation to ethnopharmacology and traditional medicine practices.
Advances in analytical techniques for natural product research.
Synergistic effects of natural products.

We invite original research articles and reviews that contribute to the advancement of knowledge in these areas. Submissions should provide significant insights into the chemical and biological properties of natural compounds and their potential applications in medicine, agriculture, and other fields.

Prof. Dr. Míchel Frédérich
Prof. Dr. Anne Bialecki
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

natural compounds
biological activities
isolation, identification and structural elucidation
pharmacological evaluation

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Published Papers (8 papers)

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Research

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21 pages, 2059 KB

Open AccessArticle

Synthesis and Biological Evaluation of Curvularin-Type Derivatives with Potential Anti-Inflammatory, Anticancer, and Antimicrobial Activities

by Kyung Hee Kim, Tai Kyoung Kim, Ju-Mi Hong, Jin A Kim, Min Ju Kim, Jin-Hyoung Kim, Joung Han Yim, Il-Chan Kim and Se Jong Han

Molecules 2026, 31(6), 1061; https://doi.org/10.3390/molecules31061061 - 23 Mar 2026

Viewed by 394

Abstract

Curvularins, a class of macrocyclic lactones, have cytotoxic, antimicrobial, and anti-inflammatory properties. Curvularin, a 12-membered macrolactone, was used as a scaffold to design and synthesize structurally modified analogues to investigate structure–activity relationships and improve biological efficacy. Three series of curvularin-based analogues, Cur-5H-OMe, Cur-4P-OMe, and Cur-OMe, were synthesized with the same core structure but different substituent sizes and positions. Nine representative derivatives were evaluated for anti-inflammatory, anticancer, antibacterial, and antifungal activities. In LPS-stimulated RAW 264.7 macrophages, most compounds inhibited nitric oxide (NO) production in a concentration-dependent manner but exhibited cytotoxicity at high concentrations. Cytotoxicity assays against HaCaT cells and human cancer cell lines (HCT116, HeLa, and A375) revealed limited selectivity toward cancer cells. Antimicrobial evaluation indicated selective activity against the Gram-positive bacteria, Staphylococcus aureus. Compound 23 exhibited superior antibacterial potency compared with kanamycin and notable antifungal activity against Candida albicans. This study provides a versatile synthetic platform and identifies key structural features of curvularin derivatives, demonstrating their potential as anti-inflammatory and antimicrobial lead compounds. Full article

(This article belongs to the Special Issue Chemical Constituents and Biological Activities of Natural Sources)

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35 pages, 4909 KB

Open AccessArticle

Metabolomics, Molecular Networking and Phytochemical Investigation of Psiadia dentata (Cass.) DC., Endemic to Reunion Island: Discovery of Novel Bioactive Molecules

by Lantomalala Elsa Razafindrabenja, Keshika Mahadeo, Gaëtan Herbette, Lúcia Mamede, Michel Frederich, Carole Di Giorgio, Béatrice Baghdikian, Patricia Clerc, Hippolyte Kodja, Isabelle Grondin and Anne Gauvin-Bialecki

Molecules 2026, 31(6), 973; https://doi.org/10.3390/molecules31060973 - 13 Mar 2026

Viewed by 522

Abstract

The genus Psiadia (Asteraceae), widely distributed in Madagascar and the Mascarene Islands (Mauritius, La Réunion, Rodrigues), is traditionally used to treat bronchitis, asthma, colds, abdominal pain, and other inflammatory disorders. However, few studies have scientifically validated these traditional medicinal uses. To assess P. dentata as a valuable source of bioactive natural products, a combined ¹H NMR-based metabolomic, molecular networking, and phytochemical study was conducted. Multivariate analysis (PLS-DA) of crude extracts from Psiadia species collected on Reunion Island enabled rapid discrimination of active extracts from P. dentata and revealed two methoxylated flavonoids and one coumarin as metabolites correlated with its antiplasmodial and anti-inflammatory activities. Additionally, UHPLC-DAD-ESI-QTOF-MS/MS molecular networking approach enabled detailed chemical profiling of this species, allowing the annotation of 25 compounds (1–25) in this species. Subsequent phytochemical investigation of P. dentata leaves led to the isolation and identification of 25 metabolites, including nine new diterpenes (26–34), one new coumarin (35), and 15 known compounds (1–8, 11, 18, 19 and 36–39) from the diterpenoid, flavonoid, and coumarin families. The structures of the new compounds were elucidated using spectroscopic methods, including extensive 1D and 2D NMR and HRESIMS analyses. Biological evaluation of the isolated compounds showed that compounds 1, 7, 26 and 27 showed antiplasmodial activity against Plasmodium falciparum (3D7 strain, IC₅₀ = 7.25–13.46 μM). Compounds 7, 26, 27, 31 and 32 inhibited nitric oxide production (IC₅₀ = 0.87–27.71 μM), indicating potential anti-inflammatory effects. Only compound 1 displayed moderate cytotoxicity against HepG2 and HT29 cancer cell lines (IC₅₀ = 25.67 and 18.35 μM, respectively). Full article

(This article belongs to the Special Issue Chemical Constituents and Biological Activities of Natural Sources)

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19 pages, 1265 KB

Open AccessArticle

White Teff Flour Ethanolic Extract: Phytochemical Profile, Antioxidant and Anti-Inflammatory Activity

by Ioana Ferențiu, Tiberia Ioana Pop, Alina Elena Pârvu, Iulia Ioana Morar, Dinu Bolunduț, Marcel Pârvu, Florica Ranga, Ciprian Ovidiu Dalai, Mădălina Țicolea and Raluca Maria Pop

Molecules 2026, 31(4), 644; https://doi.org/10.3390/molecules31040644 - 13 Feb 2026

Viewed by 514

Abstract

Teff (Eragrostis tef) is a gluten-free cereal increasingly promoted as a functional food, yet the bioactive profile and mechanistic evidence of some varieties remain limited. This study characterized an ethanolic extract of white teff flour and evaluated its antioxidant and anti-inflammatory potential in vitro and in a rat model of acute inflammation. White teff flour was extracted by cold repercolation (1 g/mL; 70% ethanol). Total polyphenols and flavonoids were quantified spectrophotometrically, and phenolics were profiled by HPLC-DAD-ESI-MS. Antioxidant activity was assessed using DPPH, FRAP, H₂O₂ scavenging, and NO scavenging assays. In vivo, acute inflammation was induced with intramuscular turpentine in Wistar rats, testing teff extract therapeutically (post-induction) and prophylactically (10-day pretreatment), with diclofenac and Trolox as comparators. Serum oxidative stress biomarkers (TOS, TAC, OSI, AOPP, MDA, NOx, 3-NT, thiols) and inflammatory mediators (NFκB-p65, IL-1β, IL-18, caspase-1, IL-10) were measured. The extract showed low total polyphenols (0.044 ± 0.002 mg GAE/g d.w.) and higher flavonoids (11.83 ± 1.10 mg QE/100 g d.w.). Eighteen phenolics were identified (total 398.30 ± 1.48 μg/mL), dominated by flavone derivatives (notably apigenin- and luteolin-glycosides), while phenolic acids accounted for ~33.21%. In vitro antioxidant capacity was robust (DPPH 286.17 ± 11.52 μg TE/g d.w.; FRAP 263.17 ± 20.09 μg TE/g d.w.; H₂O₂ 214.12 ± 18.22 mg TE/g d.w.; NO 300.77 ± 28.71 mg QE/g d.w.). In vivo, turpentine provoked marked oxidative stress and inflammatory activation; teff, particularly at the highest concentration and in prophylaxis, reduced nitro-oxidative damage markers (AOPP, MDA, NOx, 3-NT) and lowered NFκB-p65, IL-1β, IL-18, and caspase-1, while IL-10 was not significantly altered. White teff flour ethanolic extract contains a flavone-rich phenolic profile and exerts measurable antioxidant and anti-inflammatory effects in an acute inflammation model, supporting its potential development as a nutraceutical candidate. Full article

(This article belongs to the Special Issue Chemical Constituents and Biological Activities of Natural Sources)

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23 pages, 3286 KB

Open AccessArticle

Serum Starvation Enhances the Antitumor Activity of Natural Matrices: Insights into Bioactive Molecules from Dromedary Urine Extracts

by Maria Noemi Sgobba, Biagia Musio, Carlos Iglesias Pastrana, Stefano Todisco, Nikola Schlosserovà, Federica Mastropirro, Maria Favia, Antonio Radesco, Iola F. Duarte, Anna De Grassi, Mariateresa Volpicella, Vito Gallo, Ciro Leonardo Pierri, Elena Ciani and Lorenzo Guerra

Molecules 2025, 30(4), 821; https://doi.org/10.3390/molecules30040821 - 10 Feb 2025

Cited by 2 | Viewed by 2110

Abstract

Natural matrices have historically been a cornerstone in drug discovery, offering a rich source of structurally diverse and biologically active compounds. However, research on natural products often faces significant challenges due to the complexity of natural matrices, such as urine, and the limitations of bioactivity assessment assays. To ensure reliable insights, it is crucial to optimize experimental conditions to reveal the bioactive potential of samples, thereby improving the validity of statistical analyses. Approaches in metabolomics further strengthen this process by identifying and focusing on the most promising compounds within natural matrices, enhancing the precision of bioactive metabolite prioritization. In this study, we assessed the bioactivity of 17 dromedary urine samples on human renal cells under serum-reduced conditions (1%FBS) in order to minimize possible FBS-derived interfering factors. Using viability assays and Annexin V/PI staining, we found that the tumor renal cell lines Caki-1 and RCC-Shaw were more sensitive to the cytotoxic effects of the small molecules present in dromedary urine compared to non-tumor HK-2 cells. Employing NMR metabolomics analysis combined with detected in vitro activity, our statistical model highlights the presence of bioactive compounds in dromedary urine, such as azelaic acid and phenylacetyl glycine, underscoring its potential as a sustainable source of bioactive molecules within the framework of green chemistry and circular economy initiatives. Full article

(This article belongs to the Special Issue Chemical Constituents and Biological Activities of Natural Sources)

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33 pages, 7606 KB

Open AccessReview

Natural Alkaloids as Antiviral Agents Against RNA Viruses: A Comprehensive and Mechanistic Review

by Kristi Leka, Lúcia Mamede, Elyn Vandeberg, Mutien-Marie Garigliany and Allison Ledoux

Molecules 2026, 31(3), 539; https://doi.org/10.3390/molecules31030539 - 3 Feb 2026

Viewed by 1159

Abstract

RNA viruses pose a persistent global threat due to their high mutation rates, zoonotic potential, and rapid adaptability. Emergence events have risen steadily, as demonstrated by major outbreaks caused by Influenza A, Ebola, Zika, and Chikungunya viruses, followed by the coronavirus epidemics of Severe Acute Respiratory Syndrome coronavirus (SARS-CoV-1) and Middle East Respiratory Syndrome Coronavirus (MERS-CoV) and culminating in the COVID-19 pandemic. These characteristics frequently compromise the durability of existing vaccines and antiviral therapies, highlighting the urgent need for new antiviral agents. Alkaloids, a structurally diverse class of nitrogen-containing natural compounds, have gained attention for their ability to interfere with multiple stages of the viral life cycle, including entry, replication, protein synthesis, and host immune modulation. To our knowledge, this review compiles all currently reported alkaloids with antiviral activity against RNA viruses and summarizes their proposed mechanisms of action, distinguishing evidence from in vitro, in vivo, and in silico studies. Quaternary alkaloids are discussed separately because their permanent ionic charge enables distinctive interactions with membranes and host pathways. Although many findings are promising, clinical translation remains limited by incomplete mechanistic validation, scarce in vivo data, suboptimal bioavailability, narrow therapeutic windows, and inconsistent experimental methodologies. To advance the field, future research should prioritize RT-qPCR–based antiviral evaluation to accurately quantify viral replication, incorporate mechanistic assays to clarify modes of action, apply structure–activity relationship (SAR) approaches for rational optimization, and expand in vivo pharmacokinetic and efficacy studies to assess therapeutic feasibility. Overall, alkaloids represent a promising yet underdeveloped reservoir for next-generation antiviral discovery against rapidly evolving RNA viruses. Full article

(This article belongs to the Special Issue Chemical Constituents and Biological Activities of Natural Sources)

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34 pages, 954 KB

Open AccessReview

Bioactive Plant Peptides: Physicochemical Features, Structure-Function Insights and Mechanism of Action

by Sara Avilés-Gaxiola, Israel García-Aguiar, Luis Alfonso Jiménez-Ortega, Erick Paul Gutiérrez-Grijalva and José Basilio Heredia

Molecules 2025, 30(18), 3683; https://doi.org/10.3390/molecules30183683 - 10 Sep 2025

Cited by 5 | Viewed by 3915

Abstract

Different cultures worldwide have attributed particular healing abilities to various plants for a long time. After decades of studies, research has demonstrated that their bioactivity is associated mainly with the presence of natural products, including short protein fragments known as peptides. These molecules may occur naturally in plants or be generated from plant protein through enzyme hydrolysis. In recent years, a growing body of evidence has linked plant-derived peptides to diverse biological activities, underscoring the importance of their structural and physicochemical features in determining functionality. Compared with peptides of animal or microbial origin, plant peptides stand out for their high abundance in sustainable sources, low allergenic potential, and distinctive structural traits- such as enrichment in hydrophobic and aromatic residues- that influence their stability, mechanisms of action, and biological functions. This review compiles and analyzes current literature to provide insights into how amino acid composition, secondary structure, net charge, and hydrophobicity influence peptide bioactivity. In addition, the review highlights the mechanisms of action most frequently described for plant peptides. Finally, the article discusses the current landscape and prospects of peptide-based drugs. Full article

(This article belongs to the Special Issue Chemical Constituents and Biological Activities of Natural Sources)

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32 pages, 8985 KB

Open AccessReview

Natural Products as Novel Therapeutic Agents for Triple-Negative Breast Cancer: Current Evidence, Mechanisms, Challenges, and Opportunities

by Qingzhou Li, Zhen Ye, Guilin Wang, Yuhui Chen, Jinghong Deng, Dong Wang and Yumei Wang

Molecules 2025, 30(6), 1201; https://doi.org/10.3390/molecules30061201 - 7 Mar 2025

Cited by 10 | Viewed by 5358

Abstract

Breast cancer (BC) tops the list of causes for female fatalities globally, with the elusive triple-negative breast cancer (TNBC) constituting 10–20% of all cases. Current clinical strategies for combating TNBC encompass a multifaceted approach, including surgical intervention, radiation therapy, chemotherapy, and advanced targeted drugs and immunotherapies. While these modalities have catalyzed significant advancements in TNBC management, lingering limitations continue to pose formidable challenges. There is an acute need for novel therapeutics in the realm of TNBC treatment. Natural products (NPs) have emerged as a rich reservoir for pharmaceutical innovation, owing to their extraordinary range of structures and physicochemical properties. Scholars have reported diverse evidence of NPs’ efficacy against TNBC. This review aims to comprehensively explore the bioactive constituents, specifics and commonalities of chemical structure, and pharmacological mechanisms of NPs, specifically examining their multifaceted roles in impeding TNBC. NPs, which have recently garnered significant interest, are intriguing in terms of their capacity to combat TNBC through multifaceted mechanisms, including the suppression of tumor cell proliferation, the induction of apoptosis, and the inhibition of tumor metastasis. These natural agents primarily encompass a range of compounds, including terpenoids, glycosides, phenolic compounds, and alkaloids. An in-depth exploration has unveiled their involvement in key signaling pathways, including the transforming growth factor-beta (TGF-β), vascular endothelial growth factor A (VEGFA), phosphoinositide 3-kinase/protein kinase B (PI3K/AKT), Wingless/Int-1 (Wnt) /β-catenin, and mitogen-activated protein kinase (MAPK) pathways. Meanwhile, this review also looks at the challenges and opportunities that arise from harnessing natural compounds to influence TNBC, while outlining the prospective trajectory for future research in the field of NPs. Full article

(This article belongs to the Special Issue Chemical Constituents and Biological Activities of Natural Sources)

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29 pages, 3559 KB

Open AccessReview

A Comprehensive Review of the Phytochemistry, Pharmacology and Other Applications of Euphorbiae Humifusae Herba

by Jian Xiao, Hong Gu, Jiaqing Zhang, Yuqian Xue, Yunyi Chen, Weizhong Zhu, Hong Zhang, Boyi Fan and Wenli Wang

Molecules 2025, 30(5), 1094; https://doi.org/10.3390/molecules30051094 - 27 Feb 2025

Cited by 1 | Viewed by 1938

Abstract

Euphorbiae Humifusae Herba (EHH) is a globally distributed plant commonly utilized in traditional Chinese medicine (TCM) and health food within China. The dried aerial parts of EHH are well-recognized as health foods for the management of diarrhea and other intestinal diseases. Known for its therapeutic effects, such as heat-clearing, detoxification, blood cooling, hemostasis, dampness, elimination, and jaundice relief, EHH has yielded 197 bioactive compounds identified to date, including terpenoids, flavonoids, phenolic acids, tannins, alkaloids, sterols, lactones, coumarins, and other constituents, with flavonoids and terpenoids, highlighting its wide-ranging pharmacological properties and medicinal significance. Despite its popularity in research, limited systematic and comprehensive information has been provided on the EHH. Therefore, we provide an in-depth overview of EHH, covering its botanical characteristics, traditional uses, phytochemical composition, pharmacological properties, and additional applications. Furthermore, it addresses the current challenges and limitations in modern research on EHH, offering critical perspectives to guide future studies in this field. Full article

(This article belongs to the Special Issue Chemical Constituents and Biological Activities of Natural Sources)

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